PlantaeDB Logo
Login Sign-up

2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-4,6-dimethylheptan-2-yl)-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

Table of Contents

Details
Physical and Chemical Properties
Synonyms
2D Structure
3D Structure
ADMET Properties
Targets (proven and/or predicted)
Plants that contains it
Cross-Links

Details

Top
Internal ID 90712381-55ed-4e3e-b6be-81f6a7dd831b
Taxonomy Lipids and lipid-like molecules > Steroids and steroid derivatives > Bile acids, alcohols and derivatives > Hydroxy bile acids, alcohols and derivatives
IUPAC Name 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-4,6-dimethylheptan-2-yl)-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
SMILES (Canonical) CC(CC(C)(C)O)C(C(C)(C1CCC2(C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
SMILES (Isomeric) CC(CC(C)(C)O)C(C(C)(C1CCC2(C1(CCC3C2CC(=O)C4C3(CC(C(C4)O)O)C)C)O)O)O
InChI InChI=1S/C28H48O7/c1-15(13-24(2,3)33)23(32)27(6,34)22-8-10-28(35)17-11-19(29)18-12-20(30)21(31)14-25(18,4)16(17)7-9-26(22,28)5/h15-18,20-23,30-35H,7-14H2,1-6H3
InChI Key VROYHCMGMRXPPB-UHFFFAOYSA-N
Popularity 0 references in papers

Physical and Chemical Properties

Top
Molecular Formula C28H48O7
Molecular Weight 496.70 g/mol
Exact Mass 496.34000387 g/mol
Topological Polar Surface Area (TPSA) 138.00 Ų
XlogP 1.40
Atomic LogP (AlogP) 2.18
H-Bond Acceptor 7
H-Bond Donor 6
Rotatable Bonds 5

Synonyms

Top
There are no found synonyms.

2D Structure

Top
2D Structure of 2,3,14-trihydroxy-10,13-dimethyl-17-(2,3,6-trihydroxy-4,6-dimethylheptan-2-yl)-2,3,4,5,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one

3D Structure

Top

ADMET Properties (via admetSAR 2)

Top
Target Value Probability (raw) Probability (%)
Human Intestinal Absorption + 0.9868 98.68%
Caco-2 - 0.6414 64.14%
Blood Brain Barrier - 0.5250 52.50%
Human oral bioavailability - 0.5571 55.71%
Subcellular localzation Mitochondria 0.8074 80.74%
OATP2B1 inhibitior - 0.5752 57.52%
OATP1B1 inhibitior + 0.8650 86.50%
OATP1B3 inhibitior + 0.9630 96.30%
MATE1 inhibitior - 1.0000 100.00%
OCT2 inhibitior - 0.8750 87.50%
BSEP inhibitior - 0.6222 62.22%
P-glycoprotein inhibitior - 0.6282 62.82%
P-glycoprotein substrate + 0.5695 56.95%
CYP3A4 substrate + 0.6810 68.10%
CYP2C9 substrate - 1.0000 100.00%
CYP2D6 substrate - 0.7939 79.39%
CYP3A4 inhibition - 0.8032 80.32%
CYP2C9 inhibition - 0.8825 88.25%
CYP2C19 inhibition - 0.8852 88.52%
CYP2D6 inhibition - 0.9713 97.13%
CYP1A2 inhibition - 0.8470 84.70%
CYP2C8 inhibition - 0.6652 66.52%
CYP inhibitory promiscuity - 0.9563 95.63%
UGT catelyzed + 0.8000 80.00%
Carcinogenicity (binary) - 0.9600 96.00%
Carcinogenicity (trinary) Non-required 0.7527 75.27%
Eye corrosion - 0.9931 99.31%
Eye irritation - 0.9511 95.11%
Skin irritation + 0.6440 64.40%
Skin corrosion - 0.9372 93.72%
Ames mutagenesis - 0.7500 75.00%
Human Ether-a-go-go-Related Gene inhibition - 0.3937 39.37%
Micronuclear - 0.9700 97.00%
Hepatotoxicity - 0.6244 62.44%
skin sensitisation - 0.7238 72.38%
Respiratory toxicity + 0.8556 85.56%
Reproductive toxicity + 0.9556 95.56%
Mitochondrial toxicity + 0.9250 92.50%
Nephrotoxicity - 0.8253 82.53%
Acute Oral Toxicity (c) III 0.6433 64.33%
Estrogen receptor binding + 0.7119 71.19%
Androgen receptor binding + 0.7805 78.05%
Thyroid receptor binding + 0.5300 53.00%
Glucocorticoid receptor binding + 0.7190 71.90%
Aromatase binding + 0.6733 67.33%
PPAR gamma - 0.5079 50.79%
Honey bee toxicity - 0.7555 75.55%
Biodegradation - 0.8250 82.50%
Crustacea aquatic toxicity - 0.6400 64.00%
Fish aquatic toxicity + 0.9774 97.74%

Targets

Top

Proven Targets:

CHEMBL ID UniProt ID Name Min activity Assay type Source
No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID UniProt ID Name Probability Model accuracy
CHEMBL253 P34972 Cannabinoid CB2 receptor 99.61% 97.25%
CHEMBL4261 Q16665 Hypoxia-inducible factor 1 alpha 97.84% 85.14%
CHEMBL3251 P19838 Nuclear factor NF-kappa-B p105 subunit 97.17% 96.09%
CHEMBL5619 P27695 DNA-(apurinic or apyrimidinic site) lyase 95.97% 91.11%
CHEMBL3137262 O60341 LSD1/CoREST complex 95.58% 97.09%
CHEMBL2581 P07339 Cathepsin D 94.67% 98.95%
CHEMBL4026 P40763 Signal transducer and activator of transcription 3 94.61% 82.69%
CHEMBL218 P21554 Cannabinoid CB1 receptor 91.80% 96.61%
CHEMBL2179 P04062 Beta-glucocerebrosidase 91.20% 85.31%
CHEMBL1902 P62942 FK506-binding protein 1A 90.95% 97.05%
CHEMBL5608 Q16288 NT-3 growth factor receptor 90.15% 95.89%
CHEMBL1994 P08235 Mineralocorticoid receptor 89.42% 100.00%
CHEMBL3351 Q13085 Acetyl-CoA carboxylase 1 87.85% 93.04%
CHEMBL4040 P28482 MAP kinase ERK2 86.67% 83.82%
CHEMBL3108638 O15164 Transcription intermediary factor 1-alpha 86.36% 95.56%
CHEMBL4303 P08238 Heat shock protein HSP 90-beta 86.35% 96.77%
CHEMBL4478 Q00975 Voltage-gated N-type calcium channel alpha-1B subunit 85.29% 97.14%
CHEMBL2996 Q05655 Protein kinase C delta 84.39% 97.79%
CHEMBL2007 P16234 Platelet-derived growth factor receptor alpha 83.63% 91.07%
CHEMBL1293267 Q9HC97 G-protein coupled receptor 35 82.94% 89.34%
CHEMBL4203 Q9HAZ1 Dual specificity protein kinase CLK4 82.69% 94.45%
CHEMBL2274 Q9H228 Sphingosine 1-phosphate receptor Edg-8 82.37% 100.00%
CHEMBL1806 P11388 DNA topoisomerase II alpha 81.17% 89.00%
CHEMBL4227 P25090 Lipoxin A4 receptor 80.94% 100.00%
CHEMBL1907603 Q05586 Glutamate NMDA receptor; GRIN1/GRIN2B 80.77% 95.89%
CHEMBL1293249 Q13887 Kruppel-like factor 5 80.65% 86.33%
CHEMBL4051 P13569 Cystic fibrosis transmembrane conductance regulator 80.40% 95.71%
CHEMBL1907605 P24864 Cyclin-dependent kinase 2/cyclin E1 80.16% 92.88%
CHEMBL236 P41143 Delta opioid receptor 80.15% 99.35%

Plants that contains it

Top
Below are displayed all the plants proven (via scientific papers) to contain this compound!
To see more specific details click the taxa you are interested in.
There are no matching plants.

Cross-Links

Top
PubChem 162944466
LOTUS LTS0263485
wikiData Q105291882